[Wien] “Empty” states are populated during SCF

[Laurence Marks]

Yup, this can happen. A few ideas:

a) Turn off MSR1a for a bit and converge somewhat the density. It can be
dangerous to run MSR1a when :DIS is large (e.g. 2.0). Don't overconverge,
e.g. just bring it down to something like -cc 0.1.

b) Add an f-state in case.in1 high above E_F, e.g. at 1.5 to try and avoid
getting the f states occupied.

A "deep" problem is whether you have a reasonable model for the oxide
surface, or if it is physically unrealistic. A structure which is
unreasonable, for instance would require La2+ for valence neutrality will
never converge to anything reasonable in my experience.

And, as I mentioned before, structures with inversion symmetry in my
experience are much better behaved than those without. While you may have
more atoms because you only have real components of the PW's they can be
smaller calculations than ones without inversion symmetry.

On Thu, Nov 19, 2015 at 11:27 AM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> Hi List,
>
> I have a big calculation running with MSR1a (one of those oxide surfaces
> I asked about earlier).  After a while, it stopped due to touching
> spheres, so I used clminter with `setrmt -r 3' and restarted.  After 130
> more iterations, the calculation stops with a QTL-B error
>
>    QTL-B VALUE .EQ.    9.42627   in Band of energy   -0.21251   ATOM=
> 129   L=  3
> :WARN : QTL-B value eq.  29.45 in Band of energy  -0.35946  ATOM=  134
> L=  3
>
> Now, atom 134 is a La and its f-states should be *empty*.  And so they
> were for most of the calculation, but ~30 iterations after clminter,
> they start to be full (they pretty much jump from 0 to 7/spin, here is a
> plot: <http://i.imgur.com/DZavhiq.png>; the scale goes to 7).
>
> This actually runs (with some oscillations) for ~100 iterations, then
> the QTL-B error happens.
>
> What could be the cause of this?
>
> The R-MT for La is 2.28, before the clminter it was 2.35.  ‘scf1’ section:
>
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  La lo
> :e__0134: OVERALL ENERGY PARAMETER IS    0.2434
>           OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0134: E( 0)=   -2.9884   E(BOTTOM)=   -3.787   E(TOP)=   -2.190  4
> 5   177
>              APW+lo
> :E0_0134: E( 0)=    0.6434
>              LOCAL ORBITAL
> :E1_0134: E( 1)=   -1.5836   E(BOTTOM)=   -2.710   E(TOP)=   -0.457  3
> 4   218
>              APW+lo
> :E1_0134: E( 1)=    0.6434
>              LOCAL ORBITAL
> :E2_0134: E( 2)=    0.2434   E(BOTTOM)=   -0.980   E(TOP)= -200.000  2
> -1   175
>              APW+lo
>
>
> Thanks,
>
>         Elias
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   ⟨https://itp.tugraz.at/⟩
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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